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Fig. 6 | Journal of Cheminformatics

Fig. 6

From: Sequence-based prediction of protein binding regions and drug–target interactions

Fig. 6

Attention visualizations of DTI pair. We visualized the attention values of protein–ligand pairs to understand the DTI and BR prediction mechanisms for various aspects, such as 3D-complex, sequence, and Circos plot. a Predicted DTIs and BRs are mapped to 3D complex 2QYQ, which is in the external test dataset COACH. b Attention values to compound token from each protein grid are mapped to 3D complex. Protein grids around the interacting ligand show higher attention values than those in the other regions. c Attention values of protein grids are visualized in sequence perspective. d Circos plots of attention values were drawn to analyze the interactions between compound tokens and BRs. Each sector represents a compound token and protein grid (BR or non-BR), which are colored as yellow, blue, and gray, respectively. Stroking lines represent their attentions. Source sectors represent queries, sectors represent keys, and line widths represent normalized attention. The Circos plot is of the attention for head 3 of transformer 1 for complex 2QYQ. Protein grids give attention to compound tokens, BRs give the most attention to compound tokens, while non-BRs give to non-BRs rather than compound tokens

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